2O3

(3R)-N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxamide

Created:	2013-12-12
Last modified:	2014-01-29

Find Related PDB Entry
1 entries where 2O3 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	1
Bond Count	57
Aromatic Bond Count	12

2D diagram of 2O3

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(3R)-N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxamide
Systematic Name (OpenEye OEToolkits)	(3R)-N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-3-methyl-2-oxidanylidene-3,4-dihydro-1H-quinoxaline-5-carboxamide
Formula	C₂₂ H₂₆ N₄ O₂
Molecular Weight	378.467
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2Nc1cccc(c1NC2C)C(=O)NCCCN4c3ccccc3CCC4
SMILES	CACTVS	3.385	C[CH]1Nc2c(NC1=O)cccc2C(=O)NCCCN3CCCc4ccccc34
SMILES	OpenEye OEToolkits	1.7.6	CC1C(=O)Nc2cccc(c2N1)C(=O)NCCCN3CCCc4c3cccc4
Canonical SMILES	CACTVS	3.385	C[C@H]1Nc2c(NC1=O)cccc2C(=O)NCCCN3CCCc4ccccc34
Canonical SMILES	OpenEye OEToolkits	1.7.6	C[C@@H]1C(=O)Nc2cccc(c2N1)C(=O)NCCCN3CCCc4c3cccc4
InChI	InChI	1.03	InChI=1S/C22H26N4O2/c1-15-21(27)25-18-10-4-9-17(20(18)24-15)22(28)23-12-6-14-26-13-5-8-16-7-2-3-11-19(16)26/h2-4,7,9-11,15,24H,5-6,8,12-14H2,1H3,(H,23,28)(H,25,27)/t15-/m1/s1
InChIKey	InChI	1.03	XBNNWBHEMSYHTJ-OAHLLOKOSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4216748
PubChem	60149330
ChEMBL	CHEMBL4216748

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.